5-iodo-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 816105
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: c12[nH]c(nc1cc(cc2)I)C
• Canonical SMILES: Ic1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C8H7IN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: NOGZXZDMMNTLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-iodo-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-IODO-2-METHYLBENZIMIDAZOLE

Database IDs

• CAS Number: 2818-70-4

CALCULATED PROPERTIES

• Acid pKa: 12.61549
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6407295
• LogD (pH = 7.4): 2.288683
• Log P: 2.3115132
• Molar Refractivity: 52.7717 cm^3
• Polarizability: 21.445911 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%